3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile

C13H15NO3S — CID 113336436

IUPAC3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO3S/c1-10-13(5-6-17-10)18(15,16)9-12-4-2-3-11(7-12)8-14/h2-4,7,10,13H,5-6,9H2,1H3
InChIKeyQLHPXQGNXGJBLG-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.65
Rot. Bonds3

About 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile

3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile (PubChem CID 113336436) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
PubChem CID113336436
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO3S/c1-10-13(5-6-17-10)18(15,16)9-12-4-2-3-11(7-12)8-14/h2-4,7,10,13H,5-6,9H2,1H3
InChIKeyQLHPXQGNXGJBLG-UHFFFAOYSA-N
XLogP1.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766618
4-fluoro-3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766631
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
1-(3-cyanophenyl)-N-methyl-N-(oxolan-3-ylmethyl)methanesulfonamide
CID 71977809
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
N-(4-aminocyclohexyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide
CID 79113614
methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746500
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile (CID 113336436) is 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile is CC1OCCC1S(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The InChIKey is QLHPXQGNXGJBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-10-13(5-6-17-10)18(15,16)9-12-4-2-3-11(7-12)8-14/h2-4,7,10,13H,5-6,9H2,1H3.
What are the key properties of 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile has a molecular weight of 265.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 113336436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).